3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole

C9H16N2OS — CID 177331542

IUPAC3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole
SMILESCCO[C@H](c1nsc(C)n1)C(C)C
InChIInChI=1S/C9H16N2OS/c1-5-12-8(6(2)3)9-10-7(4)13-11-9/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyXYMIXWQQSSVWFO-QMMMGPOBSA-N
MW200.31 g/mol
LogP2.58
Rot. Bonds4

About 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole

3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole (PubChem CID 177331542) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole
PubChem CID177331542
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole
SMILESCCO[C@H](c1nsc(C)n1)C(C)C
InChIInChI=1S/C9H16N2OS/c1-5-12-8(6(2)3)9-10-7(4)13-11-9/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyXYMIXWQQSSVWFO-QMMMGPOBSA-N
XLogP2.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole (CID 177331542) is 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole is CCO[C@H](c1nsc(C)n1)C(C)C.
What is the InChIKey of 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole?
The InChIKey is XYMIXWQQSSVWFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-5-12-8(6(2)3)9-10-7(4)13-11-9/h6,8H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole?
3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole has a molecular weight of 200.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 177331542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).